N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline

C15H15NO2 — CID 759624

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline
SMILESCc1cccc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO2/c1-11-3-2-4-13(7-11)16-9-12-5-6-14-15(8-12)18-10-17-14/h2-8,16H,9-10H2,1H3
InChIKeyOUYZQYDFMRHZNN-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.34
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline

N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline (PubChem CID 759624) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline
PubChem CID759624
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline
SMILESCc1cccc(NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H15NO2/c1-11-3-2-4-13(7-11)16-9-12-5-6-14-15(8-12)18-10-17-14/h2-8,16H,9-10H2,1H3
InChIKeyOUYZQYDFMRHZNN-UHFFFAOYSA-N
XLogP3.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline (CID 759624) is N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline is Cc1cccc(NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline?
The InChIKey is OUYZQYDFMRHZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-11-3-2-4-13(7-11)16-9-12-5-6-14-15(8-12)18-10-17-14/h2-8,16H,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline?
N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline has a molecular weight of 241.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline is sourced from PubChem (CID 759624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).